ethyl 1-{2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl}piperidine-4-carboxylate

• ChemBase编号: 360763
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C(C(=O)N1CCC(C(=O)OCC)CC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O4/c1-2-29-22(28)18-9-13-25(14-10-18)20(26)16-19-21(27)23-11-15-24(19)12-8-17-6-4-3-5-7-17/h3-7,18-19H,2,8-16H2,1H3,(H,23,27)
• InChIKey: GXBRHBHWENACAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.153674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29164943
• LogD (pH = 7.4): 0.9629214
• Log P: 1.0696701
• 摩尔折射率: 110.2347 cm^3
• 极化性: 42.982624 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6